From a18137eb74ac31cb941023649979db3a919f2cd6 Mon Sep 17 00:00:00 2001 From: pscrozi Date: Thu, 29 Jan 2015 18:06:53 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13004 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/MC/fix_atom_swap.cpp | 2 ++ src/MC/fix_gcmc.cpp | 7 +++++++ 2 files changed, 9 insertions(+) diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp index 0480ddd9c2..8de3197d39 100644 --- a/src/MC/fix_atom_swap.cpp +++ b/src/MC/fix_atom_swap.cpp @@ -365,6 +365,7 @@ int FixAtomSwap::attempt_semi_grand() if (atom->q_flag) atom->q[i] = qtmp; } energy_stored = energy_before; + update->eflag_global = -1; } return 0; } @@ -434,6 +435,7 @@ int FixAtomSwap::attempt_swap() if (atom->q_flag) atom->q[j] = qtype[1]; } energy_stored = energy_before; + update->eflag_global = -1; } return 0; } diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp index c06d0b7805..9d2c5fcf1c 100644 --- a/src/MC/fix_gcmc.cpp +++ b/src/MC/fix_gcmc.cpp @@ -1253,6 +1253,7 @@ void FixGCMC::attempt_atomic_translation_full() } } energy_stored = energy_before; + update->eflag_global = -1; } update_gas_atoms_list(); } @@ -1297,6 +1298,7 @@ void FixGCMC::attempt_atomic_deletion_full() if (atom->q_flag) atom->q[i] = q_tmp; } energy_stored = energy_before; + update->eflag_global = -1; } update_gas_atoms_list(); } @@ -1363,6 +1365,7 @@ void FixGCMC::attempt_atomic_insertion_full() atom->natoms--; if (proc_flag) atom->nlocal--; energy_stored = energy_before; + update->eflag_global = -1; } update_gas_atoms_list(); } @@ -1443,6 +1446,7 @@ void FixGCMC::attempt_molecule_translation_full() energy_stored = energy_after; } else { energy_stored = energy_before; + update->eflag_global = -1; for (int i = 0; i < nlocal; i++) { if (atom->molecule[i] == translation_molecule) { x[i][0] -= com_displace[0]; @@ -1525,6 +1529,7 @@ void FixGCMC::attempt_molecule_rotation_full() energy_stored = energy_after; } else { energy_stored = energy_before; + update->eflag_global = -1; int n = 0; for (int i = 0; i < nlocal; i++) { if (mask[i] & molecule_group_bit) { @@ -1584,6 +1589,7 @@ void FixGCMC::attempt_molecule_deletion_full() energy_stored = energy_after; } else { energy_stored = energy_before; + update->eflag_global = -1; int m = 0; for (int i = 0; i < atom->nlocal; i++) { if (atom->molecule[i] == deletion_molecule) { @@ -1728,6 +1734,7 @@ void FixGCMC::attempt_molecule_insertion_full() atom->natoms -= natoms_per_molecule; energy_stored = energy_before; + update->eflag_global = -1; int i = 0; while (i < atom->nlocal) { if (atom->molecule[i] == insertion_molecule) {